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BioLiP

PDB CCD ID: 589
Number of entries in BioLiP: 1
Chemical formula: C28 H31 N5 O2
InChI: InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30)
InChIKey: YZJYYYWPZRYBLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
ACDLabs 12.01O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6
Name:5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL: CHEMBL1644639
ZINC: ZINC000066252527
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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